#------------------------------------------------------------------------------
#$Date: 2019-11-18 10:17:12 +0200 (Mon, 18 Nov 2019) $
#$Revision: 230984 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/51/7235151.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7235151
loop_
_publ_author_name
'K. S. Asha'
'Arthur C. Reber'
'N. Ahmed'
'R. Nath'
'Shiv N. Khanna'
'Sukhendu Mandal'
_publ_section_title
;
 The effect of substituted benzene dicarboxylic acid linkers on the
 optical band gap energy and magnetic coupling in manganese trimer metal
 organic frameworks
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              539
_journal_page_last               548
_journal_paper_doi               10.1039/C6TC03577A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C18 H7 Mn1.5 N2 O11'
_chemical_formula_weight         509.67
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.1260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5340(3)
_cell_length_b                   9.9019(2)
_cell_length_c                   16.3563(3)
_cell_measurement_reflns_used    5774
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.55
_cell_volume                     2346.77(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21292
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.9175
_exptl_absorpt_correction_T_min  0.8799
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.126
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2645
_refine_ls_wR_factor_ref         0.3037
_reflns_number_gt                3889
_reflns_number_total             5774
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            J-Mater-Chem-C-2017-5-539.cif
_cod_data_source_block           compound6_OH
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C18 H7 Mn1.50 N2 O11'
_cod_database_code               7235151
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.0000 0.0000 0.0252(3) Uani 1 2 d S . .
Mn2 Mn 0.35414(5) -0.07933(7) 0.12355(4) 0.0296(3) Uani 1 1 d . . .
O1 O 0.3883(2) 0.1335(4) -0.0112(2) 0.0376(8) Uani 1 1 d . . .
O2 O 0.2781(3) 0.0745(4) 0.0380(3) 0.0488(11) Uani 1 1 d . . .
O3 O 0.5681(2) 0.0380(5) 0.1363(2) 0.0428(9) Uani 1 1 d . . .
O4 O 0.4653(2) 0.0440(4) 0.2029(2) 0.0396(8) Uani 1 1 d . . .
O5 O 0.4186(2) -0.1611(3) 0.0297(2) 0.0352(8) Uani 1 1 d . . .
O6 O 0.4427(3) -0.2754(4) 0.1509(3) 0.0466(10) Uani 1 1 d . . .
O7 O 0.3105(4) -0.0768(6) 0.2299(3) 0.0709(16) Uani 1 1 d . . .
O8 O 0.2393(3) -0.2161(5) 0.0549(3) 0.0606(12) Uani 1 1 d . . .
O9 O 0.5034(5) 0.1712(17) 0.3434(7) 0.215(7) Uani 1 1 d . . .
H9 H 0.4738 0.1228 0.3022 0.322 Uiso 1 1 calc R . .
O10 O 0.6178(7) 0.3280(17) 0.4667(8) 0.211(6) Uani 1 1 d . . .
H10 H 0.6594 0.3724 0.5018 0.316 Uiso 1 1 calc R . .
O11 O 0.5359(8) -0.4998(9) 0.1774(5) 0.138(3) Uani 1 1 d . . .
H11 H 0.5194 -0.4283 0.1924 0.206 Uiso 1 1 calc R . .
N1 N 0.2375(11) -0.0895(9) 0.3256(10) 0.187(7) Uani 1 1 d . . .
N2 N 0.1443(10) -0.2657(14) -0.0734(8) 0.190(7) Uani 1 1 d . . .
C1 C 0.5428(3) 0.0704(5) 0.1982(3) 0.0354(11) Uani 1 1 d . . .
C2 C 0.6104(3) 0.1450(6) 0.2730(3) 0.0351(11) Uani 1 1 d . . .
C3 C 0.7008(4) 0.1617(7) 0.2779(3) 0.0444(13) Uani 1 1 d . . .
H3 H 0.7190 0.1254 0.2342 0.053 Uiso 1 1 calc R . .
C4 C 0.7640(4) 0.2306(7) 0.3461(4) 0.0456(14) Uani 1 1 d . . .
H4 H 0.8243 0.2396 0.3482 0.055 Uiso 1 1 calc R . .
C5 C 0.5842(4) 0.1975(7) 0.3388(4) 0.0516(16) Uani 1 1 d . . .
C6 C 0.3074(3) 0.1348(5) -0.0152(3) 0.0364(11) Uani 1 1 d . . .
C7 C 0.7387(3) 0.2877(5) 0.4126(3) 0.0367(11) Uani 1 1 d . . .
C8 C 0.6489(4) 0.2700(7) 0.4077(4) 0.0525(16) Uani 1 1 d . . .
C9 C 0.4452(4) -0.2678(5) 0.0760(4) 0.0383(12) Uani 1 1 d . . .
C10 C 0.4761(4) -0.3872(5) 0.0367(4) 0.0361(11) Uani 1 1 d . . .
C11 C 0.4619(4) -0.3890(5) -0.0515(4) 0.0382(11) Uani 1 1 d . . .
H11A H 0.4371 -0.3135 -0.0858 0.046 Uiso 1 1 calc R . .
C12 C 0.5159(4) -0.4986(5) 0.0891(4) 0.0395(12) Uani 1 1 d . . .
C14 C 0.2014(17) -0.0748(17) 0.3905(15) 0.205(12) Uani 1 1 d . . .
C16 C 0.1732(6) -0.2181(11) -0.0075(7) 0.105(4) Uani 1 1 d . . .
H16 H 0.1294 -0.1602 0.0000 0.125 Uiso 1 1 calc R . .
C17 C 0.064(2) -0.263(4) -0.1564(19) 0.49(4) Uani 1 1 d . . .
C18 C 0.2252(12) -0.351(2) -0.0903(12) 0.177(8) Uani 1 1 d . . .
C15 C 0.2549(11) -0.0825(13) 0.2612(10) 0.125(4) Uiso 1 1 d . . .
C19 C 0.131(2) -0.137(3) 0.3231(19) 0.251(14) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Mn1 O3 180.00(10) 3_655 .
O3 Mn1 O1 93.56(15) 3_655 3_655
O3 Mn1 O1 86.44(15) . 3_655
O3 Mn1 O1 86.44(15) 3_655 .
O3 Mn1 O1 93.56(15) . .
O1 Mn1 O1 180.0(2) 3_655 .
O3 Mn1 O5 89.73(15) 3_655 .
O3 Mn1 O5 90.27(15) . .
O1 Mn1 O5 92.66(13) 3_655 .
O1 Mn1 O5 87.34(13) . .
O3 Mn1 O5 90.27(15) 3_655 3_655
O3 Mn1 O5 89.73(15) . 3_655
O1 Mn1 O5 87.34(13) 3_655 3_655
O1 Mn1 O5 92.66(13) . 3_655
O5 Mn1 O5 180.0(2) . 3_655
O7 Mn2 O2 105.71(19) . .
O7 Mn2 O4 85.45(19) . .
O2 Mn2 O4 97.31(17) . .
O7 Mn2 O8 89.20(19) . .
O2 Mn2 O8 87.06(19) . .
O4 Mn2 O8 173.84(16) . .
O7 Mn2 O5 158.09(18) . .
O2 Mn2 O5 95.02(15) . .
O4 Mn2 O5 99.10(13) . .
O8 Mn2 O5 84.78(14) . .
O7 Mn2 O6 101.40(19) . .
O2 Mn2 O6 151.36(16) . .
O4 Mn2 O6 93.87(15) . .
O8 Mn2 O6 84.20(17) . .
O5 Mn2 O6 57.08(13) . .
O7 Mn2 C9 129.0(2) . .
O2 Mn2 C9 123.25(17) . .
O4 Mn2 C9 100.53(16) . .
O8 Mn2 C9 80.51(18) . .
O5 Mn2 C9 29.16(14) . .
O6 Mn2 C9 28.25(15) . .
C6 O1 Mn1 142.3(3) . .
C6 O2 Mn2 122.6(3) . .
C1 O3 Mn1 135.2(3) . .
C1 O4 Mn2 131.6(3) . .
C9 O5 Mn1 130.0(3) . .
C9 O5 Mn2 91.2(3) . .
Mn1 O5 Mn2 108.74(14) . .
C9 O6 Mn2 89.2(3) . .
C15 O7 Mn2 153.1(9) . .
C16 O8 Mn2 139.4(6) . .
C5 O9 H9 109.5 . .
C8 O10 H10 109.5 . .
C12 O11 H11 109.5 . .
C15 N1 C14 166.2(17) . .
C15 N1 C19 122(2) . .
C14 N1 C19 52.2(13) . .
C16 N2 C17 142.9(18) . .
C16 N2 C18 108.7(13) . .
C17 N2 C18 107.4(18) . .
O4 C1 O3 125.5(5) . .
O4 C1 C2 117.4(4) . .
O3 C1 C2 117.2(4) . .
C5 C2 C3 119.1(5) . .
C5 C2 C1 120.5(4) . .
C3 C2 C1 120.4(4) . .
C4 C3 C2 121.2(5) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C7 120.9(5) . .
C3 C4 H4 119.6 . .
C7 C4 H4 119.6 . .
O9 C5 C2 121.9(6) . .
O9 C5 C8 118.5(6) . .
C2 C5 C8 119.3(5) . .
O1 C6 O2 124.7(5) . .
O1 C6 C7 118.3(5) . 4_565
O2 C6 C7 117.0(4) . 4_565
C8 C7 C4 117.7(5) . .
C8 C7 C6 122.2(5) . 4_666
C4 C7 C6 120.1(4) . 4_666
C7 C8 C5 121.8(5) . .
C7 C8 O10 121.2(6) . .
C5 C8 O10 116.9(6) . .
O6 C9 O5 121.1(5) . .
O6 C9 C10 120.1(5) . .
O5 C9 C10 118.7(5) . .
O6 C9 Mn2 62.6(3) . .
O5 C9 Mn2 59.6(2) . .
C10 C9 Mn2 167.1(4) . .
C11 C10 C12 120.1(5) . .
C11 C10 C9 120.1(5) . .
C12 C10 C9 119.8(5) . .
C10 C11 C12 120.5(5) . 3_645
C10 C11 H11A 119.8 . .
C12 C11 H11A 119.8 3_645 .
O11 C12 C11 118.0(6) . 3_645
O11 C12 C10 122.6(5) . .
C11 C12 C10 119.4(5) 3_645 .
C19 C14 N1 76.2(18) . .
N2 C16 O8 141.3(15) . .
N2 C16 H16 109.4 . .
O8 C16 H16 109.3 . .
N1 C15 O7 148.1(18) . .
C14 C19 N1 51.7(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.128(3) 3_655
Mn1 O3 2.128(3) .
Mn1 O1 2.136(3) 3_655
Mn1 O1 2.136(3) .
Mn1 O5 2.196(3) .
Mn1 O5 2.196(3) 3_655
Mn2 O7 2.082(4) .
Mn2 O2 2.117(4) .
Mn2 O4 2.131(4) .
Mn2 O8 2.198(4) .
Mn2 O5 2.263(3) .
Mn2 O6 2.328(4) .
Mn2 C9 2.623(5) .
O1 C6 1.234(6) .
O2 C6 1.269(6) .
O3 C1 1.254(6) .
O4 C1 1.260(6) .
O5 C9 1.278(6) .
O6 C9 1.241(6) .
O7 C15 1.152(15) .
O8 C16 1.159(9) .
O9 C5 1.310(9) .
O9 H9 0.8200 .
O10 C8 1.352(12) .
O10 H10 0.8200 .
O11 C12 1.363(9) .
O11 H11 0.8200 .
N1 C15 1.182(16) .
N1 C14 1.374(15) .
N1 C19 1.70(3) .
N2 C16 1.111(13) .
N2 C17 1.475(17) .
N2 C18 1.62(2) .
C1 C2 1.490(7) .
C2 C5 1.382(7) .
C2 C3 1.388(7) .
C3 C4 1.372(8) .
C3 H3 0.9300 .
C4 C7 1.402(7) .
C4 H4 0.9300 .
C5 C8 1.408(8) .
C6 C7 1.489(7) 4_565
C7 C8 1.379(7) .
C7 C6 1.489(7) 4_666
C9 C10 1.505(7) .
C10 C11 1.378(7) .
C10 C12 1.397(8) .
C11 C12 1.375(8) 3_645
C11 H11A 0.9300 .
C12 C11 1.375(8) 3_645
C14 C19 1.38(4) .
C16 H16 0.9300 .
